By Erik Waaben Thulstrup (auth.)
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Extra info for Aspects of the Linear and Magnetic Circular Dichroism of Planar Organic Molecules
Even when the K's are known, (111,25-27) do in general not provide sufficient information for a determination of the size of (iz), (iy) or (ix). g. i . ref. (S, 31, 43, 126). Examples are shown in Pig. 4 and Table 2, which illustrate the procedure and the results that can be obtained. In the case of low symmetry molecules, absolute angles (signs of (iz) and (iy)) may be determined from comparison with fluorescence polarization data (43) or from LD (stretched sheet) studies of molecules with identical chromophores, but with different orientation distribution functions.
The primes on the summation signs indicate omission of terms where the operators would correspond to the same spin orbital. a r , Srs and Yrs are (empirical) parameters of the model; the value of a r does not influence the results for transitions in hydrocarbons and Srs = 0 whenever rand s do not correspond toorbitals on neighboring atoms. The exact solution of the model corresponds to the full CI [CCI(133) 1 but usually only an approximate solution is found, such as singly excited CI [SCI(133) l'or Time Dependent Hartree-Fock [TDHF (134) l.
5 f POL. 3 POL. 6 f POL. 5 POL. 7 Y Y Y Y ), oscillator strength (f), transition moment directions (POL) and MCD B-terms (B in -3 2 -1 10 SeD /cm ) are from (6, 151). The calculated results have been obtained according to the methods calc. 1, calc. 1 I and calc. 2 described in the text (147). 58 support for the procedure is found in the recent theoretical work by Michl (151, 152). It may be added that an interesting theoretical discussion of Hamiltonians used for descriptions of the MCD effect is found in ref.